منابع مشابه
An Introduction to Density Functional Theory
For the past 30 years density functional theory has been the dominant method for the quantum mechanical simulation of periodic systems. In recent years it has also been adopted by quantum chemists and is now very widely used for the simulation of energy surfaces in molecules. In this lecture we introduce the basic concepts underlying density functional theory and outline the features that have ...
متن کاملAn Introduction of Density Functional Theory and its Application
This article starts with a brief history and idea interpretation of the Density Functional Theory (DFT), and then explains more detailedly about the original thought of Hohenberg and Kohn and their first and second theorem of the DFT. Next, it also introduces a methodology to treat the calculation based on DFT, which is the Kohn-Sham method based on the Local Density Approximation (LDA) treatme...
متن کاملDensity Functional Theory — a brief introduction
Density Functional Theory (DFT) is one of the most widely used methods for “ab initio” calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. A brief undergraduate–level introduction to DFT is presented here — an alternative to the customary introduction, which is often considered too lengthy to be included in various curricula. The central theme of DFT, ...
متن کاملIntroduction to Density Functional Theory and Exchange-Correlation Energy Functionals
c 2006 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior specific permission by the publisher mentio...
متن کاملTiO2/Graphene oxide nanocomposite as an ideal NO gas sensor: A density functional theory study
We performed a density functional theory investigation on the structural and electronic properties of pristine and nitrogen-doped TiO2/Graphene oxide nanocomposites as the adsorbents for the removal of toxic NO molecules in the environment. We presented the most stable adsorption configurations and examined the interaction of NO molecule with these doped and undoped nanocomposites. It turns out...
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ژورنال
عنوان ژورنال: American Journal of Physics
سال: 2000
ISSN: 0002-9505,1943-2909
DOI: 10.1119/1.19375